Li Yunkui, Prejanò Mario, Toscano Marirosa, Russo Nino
College of Enology, Northwest A&F University, Yangling, China.
Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Arcavacata di Rende, Italy.
Front Chem. 2018 Jun 28;6:245. doi: 10.3389/fchem.2018.00245. eCollection 2018.
Making use of anthocyanin copigmentation, it is possible to effectively improve color quality and stability of red wines and other foods. This can be done by selecting strong copigments, but a 1-fold experimental screening usually entails a high cost and a low efficiency. The aim of this work is to show how a theoretical model based on density functional theory can be useful for an accurate and rapid prediction of copigmentation ability of a copigment. The present study, concerning the copigmentation between oenin and quercetin under the framework of implicit solvent, indicates that, in these conditions, the intermolecular hydrogen bonds play an important role in the system stabilization. The dispersion interaction slightly affects the structure, energies and UV-Vis spectral properties of the copigmentation complex.
利用花色苷共色效应，可以有效改善红葡萄酒和其他食品的色泽质量与稳定性。这可以通过选择强共色素来实现，但单次实验筛选通常成本高且效率低。本研究的目的是展示基于密度泛函理论的理论模型如何有助于准确快速地预测共色素的共色能力。本研究在隐式溶剂框架下研究了oenin（葡萄酒花色苷）和槲皮素之间的共色作用，结果表明，在这些条件下，分子间氢键在体系稳定中起重要作用。色散相互作用对共色复合物的结构、能量和紫外可见光谱性质有轻微影响。
